Dipropyl trisulfide

Details

• Internal ID: 35adf9b3-f7f3-465d-bb0b-88eea5e3bf1d
• Taxonomy: Organosulfur compounds > Organic trisulfides
• IUPAC Name: 1-(propyltrisulfanyl)propane
• SMILES (Canonical): CCCSSSCCC
• SMILES (Isomeric): CCCSSSCCC
• InChI: InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3
• InChI Key: GAZXPZNJTZIGBO-UHFFFAOYSA-N
• Popularity: 66 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄S₃
• Molecular Weight: 182.40 g/mol
• Exact Mass: 182.02576397 g/mol
• Topological Polar Surface Area (TPSA): 75.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 6028-61-1
• 1,3-Dipropyltrisulfane
• Trisulfide, dipropyl
• Dipropyl trisulphide
• PROPYL TRISULFIDE
• Di-n-propyl trisulfide
• 1-(propyltrisulfanyl)propane
• FEMA No. 3276
• dipropyltrisulfane
• CCRIS 3264
• EINECS 227-903-4
• BRN 1736293
• UNII-U4529NM2C1
• U4529NM2C1
• Dipropyl pertrisulfide
• 4,5,6-Trithianonane
• 1,3-Dipropyltrisulfane #
• 1-(propyltrisulanyl)propane
• SCHEMBL564543
• 1-propylsulfanyldisulfanylpropane
• Dipropyl trisulfide, AldrichCPR
• CHEMBL3222023
• DTXSID5047401
• FEMA 3276
• 1-propylsulfanyldisulfanyl-propane
• CHEBI:173865
• GAZXPZNJTZIGBO-UHFFFAOYSA-N
• DIPROPYL TRISULFIDE [FHFI]
• Dipropyl trisulfide, >=95%, FG
• MFCD00040074
• NSC798036
• FEMA NO. 4042, DIPROPYL-
• AKOS006272331
• LS-2700
• NSC-798036
• AS-14722
• D5750
• FT-0625299
• D95313
• 1-(propyltrisulfanyl)propane;Dipropyl trisulfide
• A832669
• Q27290661
• 2-ISOPROPOXY-5-(TRIFLUOROMETHOXY)PHENYLBORONICACID

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9816	98.16%
Caco-2	+	0.8316	83.16%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.4605	46.05%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9019	90.19%
P-glycoprotein inhibitior	-	0.9631	96.31%
P-glycoprotein substrate	-	0.9557	95.57%
CYP3A4 substrate	-	0.7544	75.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7426	74.26%
CYP3A4 inhibition	-	0.9651	96.51%
CYP2C9 inhibition	-	0.8052	80.52%
CYP2C19 inhibition	-	0.8093	80.93%
CYP2D6 inhibition	-	0.8851	88.51%
CYP1A2 inhibition	-	0.7695	76.95%
CYP2C8 inhibition	-	0.9797	97.97%
CYP inhibitory promiscuity	-	0.7633	76.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.5600	56.00%
Eye corrosion	+	0.9428	94.28%
Eye irritation	+	0.9855	98.55%
Skin irritation	-	0.5332	53.32%
Skin corrosion	-	0.9118	91.18%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7320	73.20%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.5109	51.09%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6694	66.94%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6559	65.59%
Acute Oral Toxicity (c)	III	0.6324	63.24%
Estrogen receptor binding	-	0.8148	81.48%
Androgen receptor binding	-	0.8554	85.54%
Thyroid receptor binding	-	0.5974	59.74%
Glucocorticoid receptor binding	-	0.8786	87.86%
Aromatase binding	-	0.9020	90.20%
PPAR gamma	-	0.8246	82.46%
Honey bee toxicity	-	0.9022	90.22%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9344	93.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.86%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	81.76%	95.93%

Plants that contains it

• Allium ampeloprasum
• Allium cepa
• Allium fistulosum
• Azadirachta indica

Cross-Links

• PubChem: 22383
• NPASS: NPC298448
• LOTUS: LTS0024311
• wikiData: Q27290661